2,4-디메톡시벤질아민

2,4-Dimethoxybenzylamine

HCID 597250CAS 20781-20-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(CN)c(OC)c1
InChIKey: QOWBXWFYRXSBAS-UHFFFAOYSA-N
분자식: C9H13NO2
평균 분자량: 167.2 g/mol
단동위원소 질량: 167.09462866

이름 및 식별자

우선 이름: 2,4-Dimethoxybenzylamine
IUPAC: (2,4-dimethoxyphenyl)methanamine
현지명: 2,4-디메톡시벤질아민
영어명: 2,4-Dimethoxybenzylamine
분자식: C9H13NO2
분자량: 167.21

이름 및 동의어

2,4-Dimethoxybenzylamine20781-20-8DTXSID30174869RefChem:443699DTXCID6097360672-586-1(2,4-Dimethoxyphenyl)methanamineBenzenemethanamine, 2,4-dimethoxy-2,4-dimethoxybenzyl amine1-(2,4-dimethoxyphenyl)methanamineMFCD000523932,4-Dimethoxy benzylamine

이름 더 보기

2,4-디메톡시벤질아민DMBNH22,4-DimethyloxybenzylamineAURORA KA-7637RARECHEM AL BW 0153RARECHEM AL BW 03482,4-Dimethoxybenzyla2,4-Dimethoxybenzylamin2, 4-dimethoxybenzoylamine

EN300-34182(2,4-dimethoxyphenyl)methylamine2, 4-Dimethoxybenzylamine2,4-Dimethoxybenzenemethanamine2,4dimethoxybenzylamine2,4-dimethoxylbenzylamine2,4-dimethyoxybenzylamine2,4-dimethoxy-benzylamine

데이터베이스 식별자

CAS: 20781-20-8
PubChem CID: 597250
DTXSID: DTXSID30174869
EC Number: 672-586-1
Nikkaji: J134.909K

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 130

물리화학적 성질

끓는 점: 95 °C0.2 · 95 °C0.2 mm Hg(lit.)
밀도: 1.113 g/mL · 1.113 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.549(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 액체
산도 계수 (pKa): 9.39 · 9.39±0.10(Predicted)
색상: 무색투명~미황색
InChI: InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,6,10H2,1-2H3
InChIKey: QOWBXWFYRXSBAS-UHFFFAOYSA-N
SMILES: C1(CN)=CC=C(OC)C=C1OC

화학적 성질

Colorless to light yellow liqui

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
rtecs: DP4430000
ridadr: UN 2735 8/PG 3
HS 번호: 29222990
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
포장분류: III
위험 등급: 8
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도2,4-Dimethoxybenzylamine is an amine nucleophile used to investigate the 1,4- reactivity of 5-bromo-2-indene-1-one. It may be used in the following studies: As an ammonia equivalent in the concise synthesis of a series of 2,4,5-trisubstituted oxazoles, via a tandem Ugi/Robinson-Gabriel reaction sequence.Total synthesis of (-)-muraymycin (MRY) D2 and its epimer, the antibacterial nucleoside natural product. Two-step synthesis of amide derivatives of uracil polyoxin C (UPOC) methyl ester using the Ugi reaction. Synthesis of N-hydroxythiourea.Synthesis of anti-HIV-1 agents.

일반 설명2,4-Dimethoxybenzylamine can be preprepared by reduction (NaBH4 , BF3.OEt2, THF) of 2,4-dimethoxybenzonitrile.